[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea

C10H12FN3O2S — CID 168534705

IUPAC[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(F)c(C=NNC(N)=S)cc1OC
InChIInChI=1S/C10H12FN3O2S/c1-15-8-3-6(5-13-14-10(12)17)7(11)4-9(8)16-2/h3-5H,1-2H3,(H3,12,14,17)
InChIKeyBYHXISRKMYNHHR-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.01
Rot. Bonds4

About [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea

[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 168534705) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID168534705
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC Name[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(F)c(C=NNC(N)=S)cc1OC
InChIInChI=1S/C10H12FN3O2S/c1-15-8-3-6(5-13-14-10(12)17)7(11)4-9(8)16-2/h3-5H,1-2H3,(H3,12,14,17)
InChIKeyBYHXISRKMYNHHR-UHFFFAOYSA-N
XLogP1.01
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5-bromo-2-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168535358
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(2,3-difluoro-5-methoxy-4-methylphenyl)methylideneamino]thiourea
CID 168536412
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535021
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(4-chloro-2-fluoro-5-methylphenyl)methylideneamino]thiourea
CID 168536053
[(2-chloro-3-fluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168536118
[(2,6-difluoro-4-methoxyphenyl)methylideneamino]thiourea
CID 168534216
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547

Frequently Asked Questions

What is the IUPAC name of [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea (CID 168534705) is [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(F)c(C=NNC(N)=S)cc1OC.
What is the InChIKey of [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is BYHXISRKMYNHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c1-15-8-3-6(5-13-14-10(12)17)7(11)4-9(8)16-2/h3-5H,1-2H3,(H3,12,14,17).
What are the key properties of [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea?
[(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 257.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluoro-4,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).